4-methyl-1-(3-methyl-4-nitro-1-propylpyrazol-5-yl)azepan-4-ol

C14H24N4O3 — CID 107407478

IUPAC4-methyl-1-(3-methyl-4-nitro-1-propylpyrazol-5-yl)azepan-4-ol
SMILESCCCn1nc(C)c([N+](=O)[O-])c1N1CCCC(C)(O)CC1
InChIInChI=1S/C14H24N4O3/c1-4-8-17-13(12(18(20)21)11(2)15-17)16-9-5-6-14(3,19)7-10-16/h19H,4-10H2,1-3H3
InChIKeyWESRVIBLRWZFPV-UHFFFAOYSA-N
MW296.37 g/mol
LogP2.25
Rot. Bonds4

About 4-methyl-1-(3-methyl-4-nitro-1-propylpyrazol-5-yl)azepan-4-ol

4-methyl-1-(3-methyl-4-nitro-1-propylpyrazol-5-yl)azepan-4-ol (PubChem CID 107407478) has the molecular formula C14H24N4O3 and a molecular weight of 296.37 g/mol. Its IUPAC name is 4-methyl-1-(3-methyl-4-nitro-1-propylpyrazol-5-yl)azepan-4-ol.

Molecular Properties

Compound Name4-methyl-1-(3-methyl-4-nitro-1-propylpyrazol-5-yl)azepan-4-ol
PubChem CID107407478
Molecular FormulaC14H24N4O3
Molecular Weight296.37 g/mol
Exact Mass296.18
IUPAC Name4-methyl-1-(3-methyl-4-nitro-1-propylpyrazol-5-yl)azepan-4-ol
SMILESCCCn1nc(C)c([N+](=O)[O-])c1N1CCCC(C)(O)CC1
InChIInChI=1S/C14H24N4O3/c1-4-8-17-13(12(18(20)21)11(2)15-17)16-9-5-6-14(3,19)7-10-16/h19H,4-10H2,1-3H3
InChIKeyWESRVIBLRWZFPV-UHFFFAOYSA-N
XLogP2.25
TPSA84.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-methyl-1-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)piperidin-4-ol
CID 81115410
1-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)-4-methylpiperidine-4-carboxylic acid
CID 66012964
1-[1-(3-methyl-4-nitro-1-propylpyrazol-5-yl)piperidin-4-yl]ethanamine
CID 66028595
3-methyl-1-(3-methyl-4-nitro-1-propylpyrazol-5-yl)piperidin-4-ol
CID 114680906
4-methyl-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-ol
CID 86679984
1-(3-methyl-4-nitro-1-propylpyrazol-5-yl)imidazole-4-carboxylic acid
CID 66029582
1-(1,3-dimethyl-4-nitropyrazol-5-yl)azepane
CID 47213588
3-methyl-N-(1-methylcyclopropyl)-4-nitro-1-propylpyrazol-5-amine
CID 113485574
3-methyl-N-[(1-methylcyclopentyl)methyl]-4-nitro-1-propylpyrazol-5-amine
CID 66028385
4-(3-methyl-4-nitro-1-propylpyrazol-5-yl)morpholine-3-carboxylic acid
CID 66012514
1-(4-amino-3-ethyl-1-methylpyrazol-5-yl)-4-methylazepan-4-ol
CID 107403606
1-(2-chloro-6-methyl-5-nitropyrimidin-4-yl)-3-methylpiperidin-3-ol
CID 114043436

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(3-methyl-4-nitro-1-propylpyrazol-5-yl)azepan-4-ol?
The IUPAC name of 4-methyl-1-(3-methyl-4-nitro-1-propylpyrazol-5-yl)azepan-4-ol (CID 107407478) is 4-methyl-1-(3-methyl-4-nitro-1-propylpyrazol-5-yl)azepan-4-ol.
What is the SMILES notation for 4-methyl-1-(3-methyl-4-nitro-1-propylpyrazol-5-yl)azepan-4-ol?
The canonical SMILES for 4-methyl-1-(3-methyl-4-nitro-1-propylpyrazol-5-yl)azepan-4-ol is CCCn1nc(C)c([N+](=O)[O-])c1N1CCCC(C)(O)CC1.
What is the InChIKey of 4-methyl-1-(3-methyl-4-nitro-1-propylpyrazol-5-yl)azepan-4-ol?
The InChIKey is WESRVIBLRWZFPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O3/c1-4-8-17-13(12(18(20)21)11(2)15-17)16-9-5-6-14(3,19)7-10-16/h19H,4-10H2,1-3H3.
What are the key properties of 4-methyl-1-(3-methyl-4-nitro-1-propylpyrazol-5-yl)azepan-4-ol?
4-methyl-1-(3-methyl-4-nitro-1-propylpyrazol-5-yl)azepan-4-ol has a molecular weight of 296.37 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(3-methyl-4-nitro-1-propylpyrazol-5-yl)azepan-4-ol is sourced from PubChem (CID 107407478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).